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ENAMINE-ZINC06648565

 MMsINC code: MMs01690104
Type: Neutral
Formula: C20H16F3N5O2
SMILES:   FC(F)(F)c1[nH]nc(c1-c1nncn1-c1ccccc1)-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C20H16F3N5O2/c1-2-11-8-13(15(30)9-14(11)29)17-16(18(26-25-17)20(21,22)23)19-27-24-10-28(19)12-6-4-3-5-7-12/h3-10,29-30H,2H2,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.375 g/mol  logS: -6.37939  SlogP: 4.62827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373097  Sterimol/B1: 2.75922  Sterimol/B2: 4.4799  Sterimol/B3: 4.72523
  Sterimol/B4: 7.44886  Sterimol/L: 13.3483 
 
 Surface and Volume Properties
  Accessible surface: 552.793  Positive charged surface: 285.471  Negative charged surface: 267.322  Volume: 353.75
  Hydrophobic surface: 282.466  Hydrophilic surface: 270.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.